3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 384841
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCn1c(ncc1)C
• Canonical SMILES: O=C1NC2(C(=O)N1CCCn1ccnc1C)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-11-16-7-10-18(11)8-2-9-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h7,10,15H,2-6,8-9H2,1H3,(H,17,21)
• InChIKey: NWQFVZCESQBRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[3-(2-methylimidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.545801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.496885
• LogD (pH = 7.4): -4.031662
• Log P: -1.4408488
• Molar Refractivity: 77.3856 cm^3
• Polarizability: 29.85247 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.46
• LOG S: -2.24
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4